7126-41-2 Phenyl(1H-pyrrol-3-yl)methanone

Introduction

CAS No. :	7126-41-2	MDL No. :	MFCD02179582
Formula :	C11H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSNSKSWTLGZGAN-UHFFFAOYSA-N
M.W :	171.20	Pubchem ID :	2773234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.67
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.352 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.733 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0146 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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